3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid

C11H20N2O5S — CID 163648667

IUPAC3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid
SMILESCCC(C)NC(=O)C(CC(=O)O)SCC(N)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-3-6(2)13-10(16)8(4-9(14)15)19-5-7(12)11(17)18/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyIKIZYUGLZBGQDX-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.11
Rot. Bonds9

About 3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid

3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid (PubChem CID 163648667) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid
PubChem CID163648667
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid
SMILESCCC(C)NC(=O)C(CC(=O)O)SCC(N)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-3-6(2)13-10(16)8(4-9(14)15)19-5-7(12)11(17)18/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyIKIZYUGLZBGQDX-UHFFFAOYSA-N
XLogP-0.11
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-(ethylamino)-4-oxobutanoic acid
CID 145373151
3-(2-amino-2-carboxyethyl)sulfanyl-4-(tert-butylamino)-4-oxobutanoic acid
CID 129103519
3-(2-aminobutanoylamino)butanoic acid
CID 61159852
(2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid
CID 28744671
2-(2-amino-3-oxobutyl)sulfanyl-N,N'-di(propan-2-yl)butanediamide;ethane
CID 167447987
3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid
CID 64914907
(2R)-2-amino-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 61141480
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
2-amino-N-(4-ethylsulfanylbutan-2-yl)butanamide
CID 115734470
3-amino-4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 64896520
S-(alpha,beta-dicarboxyethyl)glutathione calcium
CID 86746843
(2R,3R)-2-amino-N-[(2S)-butan-2-yl]-3-methylpentanamide
CID 93001596

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid?
The IUPAC name of 3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid (CID 163648667) is 3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid is CCC(C)NC(=O)C(CC(=O)O)SCC(N)C(=O)O.
What is the InChIKey of 3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid?
The InChIKey is IKIZYUGLZBGQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-3-6(2)13-10(16)8(4-9(14)15)19-5-7(12)11(17)18/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid?
3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid has a molecular weight of 292.36 g/mol, XLogP of -0.11, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-carboxyethyl)sulfanyl-4-(butan-2-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 163648667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).